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Information card for entry 2240166
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| Coordinates | 2240166.cif |
|---|---|
| Structure factors | 2240166.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran |
|---|---|
| Formula | C18 H17 Cl O2 S |
| Calculated formula | C18 H17 Cl O2 S |
| SMILES | c1(c2c(c(c(cc2oc1C)C)Cl)C)S(=O)c1ccc(cc1)C |
| Title of publication | Crystal structure of 5-chloro-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1233 - o1234 |
| a | 8.7938 ± 0.0002 Å |
| b | 9.1775 ± 0.0003 Å |
| c | 10.7298 ± 0.0003 Å |
| α | 86.571 ± 0.001° |
| β | 69.157 ± 0.001° |
| γ | 81.093 ± 0.002° |
| Cell volume | 799.51 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240166.cif 2240166.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240166.cif 2240166.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240166.cif 2240166.hkl |
| 126284 | 2014-11-06 | cif/ hkl/ Adding structures of 2240166 via cif-deposit CGI script. |
2240166.cif 2240166.hkl |
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Users of the data should acknowledge the original authors of the
structural data.